Cyfluthrin_beta_CONF325_gas

Title:	Cyfluthrin_beta_CONF325_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455416
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF325_gas
Cl	-1.603599	4.239154	2.820755
Cl	-3.494001	6.372515	2.369072
F	0.489200	-4.064195	-2.909839
O	-0.950051	0.565572	1.059980
O	0.523206	1.792239	-0.094367
O	2.705352	-2.723672	-2.103015
N	-0.588901	-1.659782	3.494288
C	-2.074569	3.040134	-1.335379
C	-1.550098	3.941785	-0.268563
C	-1.767784	2.481306	0.046515
C	-1.194478	2.715939	-2.517529
C	-3.542858	3.106674	-1.682997
C	-2.407576	4.965318	0.369991
C	-0.597743	1.620644	0.297895
C	-2.489096	5.163366	1.679051
C	0.062005	-0.400271	1.299033
C	0.176660	-1.376464	0.154241
C	-0.321989	-1.093036	2.531670
C	1.402341	-1.597117	-0.456222
C	-0.948580	-2.064759	-0.282891
C	1.512926	-2.512553	-1.489845
C	-0.851155	-2.969559	-1.325547
C	0.377136	-3.187589	-1.917014
C	3.395705	-3.868638	-1.806333
C	3.108785	-4.665150	-0.707038
C	4.445498	-4.190652	-2.656247
C	3.882454	-5.792367	-0.466621
C	5.208343	-5.316855	-2.400340
C	4.931207	-6.126090	-1.306645
H	-0.505438	4.224913	-0.374476
H	-2.637408	2.240815	0.646676
H	-1.366893	3.446196	-3.309946
H	-0.134859	2.731569	-2.276940
H	-1.433235	1.730475	-2.920538
H	-3.875801	2.161140	-2.112883
H	-4.171165	3.315772	-0.816822
H	-3.727399	3.887323	-2.423663
H	-2.993124	5.615735	-0.269465
H	1.028280	0.083970	1.472828
H	2.286789	-1.058748	-0.138941
H	-1.907997	-1.902509	0.191088
H	-1.718080	-3.511545	-1.678234
H	2.300041	-4.419738	-0.031401
H	4.654517	-3.558949	-3.509366
H	3.655678	-6.411500	0.391239
H	6.024039	-5.565890	-3.066153
H	5.528911	-7.005913	-1.111916

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.715156
Cl2	C15	1.716975
F3	C23	1.329172
O4	C14	1.348359
O4	C16	1.419245
O5	C14	1.199934
O6	C21	1.357361
O6	C24	1.369509
N7	C18	1.148511
C8	C11	1.509020
C8	C12	1.510344
C8	C9	1.492026
C8	C10	1.521853
C9	H30	1.087517
C9	C13	1.480081
C9	C10	1.509854
C10	H31	1.083640
C10	C14	1.474085
C11	H32	1.091296
C11	H34	1.091128
C11	H33	1.086701
C12	H37	1.091812
C12	H36	1.090298
C12	H35	1.090728
C13	H38	1.083888
C13	C15	1.326464
C16	C17	1.508856
C16	C18	1.465186
C16	H39	1.094706
C17	C19	1.386956
C17	C20	1.389604
C19	H40	1.082939
C19	C21	1.385146
C20	C22	1.383939
C20	H41	1.082341
C21	C23	1.388584
C22	H42	1.081525
C22	C23	1.380605
C24	C26	1.388565
C24	C25	1.387517
C25	H43	1.082026
C25	C27	1.388158
C26	H44	1.081919
C26	C28	1.384108
C27	C29	1.384519
C27	H45	1.081978
C28	C29	1.388465
C28	H46	1.081982
C29	H47	1.081322

Total SCF energy

	Value	Units
Total Energy	-2149.91197877	Eh
Nuclear Repulsion	2883.92982051	Eh
Electronic Energy	-5033.84179929	Eh
One Electron Energy	-8681.06951117	Eh
Two Electron Energy	3647.22771188	Eh
Potential Energy	-4293.44795518	Eh
Kinetic Energy	2143.53597641	Eh
Virial Ratio	2.00297453
Dispersion correction	-0.024367722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.76297	-8.20708	-0.44411
y	-15.71962	16.14711	0.42749
z	-23.27150	21.87945	-1.39205
μ [Debye]			3.86970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91197877	Eh
Final Single Point Energy	-2149.93634649
Nuclear Repulsion	2883.92982051	Eh
Dispersion correction	-0.024367722	Eh

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